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BDBM13589 (4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5-(tetrahydro-furan-3- yloxy)-phenyl]-acetic acid::2-[(4-carbamimidoylphenyl)amino]-2-[5-ethoxy-2-fluoro-3-(oxolan-3-yloxy)phenyl]acetic acid::phenylglycine derivative 4

SMILES: CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O

InChI Key: InChIKey=PGYOHIAQCFZQDK-UHFFFAOYSA-N

Data: 4 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 13589   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor VII


(Homo sapiens (human))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
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MMDB

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PC cid
PC sid
PDB
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PDB
Article
PubMed
88 -9.52n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
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Article
PubMed
1.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
PDB
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KEGG

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DrugBank
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PC cid
PC sid
PDB
UniChem

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Article
PubMed
3.10E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
7.10E+3 -6.95n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)

More data for this
Ligand-Target Pair